On Friday 26 November 2004 22:22, Griselda Garcia wrote: > Which is the meaning of AA, BB, CC, DD?? ... is the total s-charge, > p-charge, d-charge and f-charge? or are the occupation of each > bands (related to nbns)?
the latter > We had trying putting, for Pd for instance ([Kr]4d10), > OCCUPATIONS > 0.0 0.0 1.0 1.0 1.0 1.0 1.0 0.0 > 0.0 0.0 1.0 1.0 1.0 1.0 1.0 0.0 you cannot do this, in a Kohn-Sham framework: occupied states must have lower energy than empty states > but the message was the showed above. 5 electrons up + 5 electrons down = 10 e ; Pd2 = 20 e => "strange occupations" Paolo
